(1R,9S)-11-[3-(3,6-dichloro-9H-carbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 197840
• Molecular Formular: C26H25Cl2N3O2
• Molecular Mass: 482.4016
• Monoisotopic Mass: 481.13238242
• SMILES: n1(c2c(c3c1ccc(c3)Cl)cc(cc2)Cl)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: Clc1ccc2c(c1)c1cc(Cl)ccc1n2CC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C26H25Cl2N3O2/c27-18-4-6-24-21(9-18)22-10-19(28)5-7-25(22)30(24)15-20(32)14-29-11-16-8-17(13-29)23-2-1-3-26(33)31(23)12-16/h1-7,9-10,16-17,20,32H,8,11-15H2
• InChIKey: ULDVIANUJMKCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[3-(3,6-dichloro-9H-carbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164253750
• PubChem CID: 16399047

CALCULATED PROPERTIES

• Acid pKa: 14.424134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5585307
• LogD (pH = 7.4): 2.0808644
• Log P: 3.8239856
• Molar Refractivity: 134.195 cm^3
• Polarizability: 53.144444 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds